An investigation of the relative stabilities of the isomers of CF 2 N 2 : Comparison of ab initio and MNDO calculations

Ab initio SCF calculations at the HF/3‐21G level and semi‐empirical MNDO calculations have been used to locate the stationary points on the CF 2 N 2 energy surface. Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 kJ higher in energy...

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Veröffentlicht in:	Journal of computational chemistry 1987-12, Vol.8 (8), p.1170-1178
Hauptverfasser:	Glidewell, Christopher, Higgins, Derek, Thomson, Colin
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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